1,2,2-tris-(4-methylphenyl)sulfonyl-1,4,7,11-tetrazacyclotetradecane

Systemtic Name: 1,2,2-tris-(4-methylphenyl)sulfonyl-1,4,7,11-tetrazacyclotetradecane Openeye Name: 1,2,2-tris(p-tolylsulfonyl)-1,4,7,11-tetrazacyclotetradecane CAS Name: 1,2,2-tris-(4-methylphenyl)sulfonyl-1,4,7,11-tetrazacyclotetradecane IUPAC Name: 1,2,2-tris-(4-methylphenyl)sulfonyl-1,4,7,11-tetrazacyclotetradecane Traditional Name: 1,2,2-tritosyl-1,4,7,11-tetrazacyclotetradecane Formula: C31H42N4O6S3 MolecularWeight: 662.88338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C2(CNCCNCCCNCCCN2S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2(CNCCNCCCNCCCN2S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C31H42N4O6S3/c1-25-6-12-28(13-7-25)42(36,37)31(43(38,39)29-14-8-26(2)9-15-29)24-34-22-21-33-19-4-18-32-20-5-23-35(31)44(40,41)30-16-10-27(3)11-17-30/h6-17,32-34H,4-5,18-24H2,1-3H3